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[ CAS No. 4949-44-4 ] {[proInfo.proName]}

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Chemical Structure| 4949-44-4
Chemical Structure| 4949-44-4
Structure of 4949-44-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4949-44-4 ]

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Product Details of [ 4949-44-4 ]

CAS No. :4949-44-4 MDL No. :MFCD00009317
Formula : C7H12O3 Boiling Point : -
Linear Structure Formula :C2H5C(O)CH2C(O)OC2H5 InChI Key :UDRCONFHWYGWFI-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :78656
Synonyms :

Calculated chemistry of [ 4949-44-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.25
TPSA : 43.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.86
Solubility : 20.0 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 8.91 mg/ml ; 0.0618 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 4.74 mg/ml ; 0.0329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 4949-44-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4949-44-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 4949-44-4 ]

[ 4949-44-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 4949-44-4 ]
  • [ 101349-12-6 ]
  • [ 57816-80-5 ]
  • 2
  • [ 5754-35-8 ]
  • [ 4949-44-4 ]
  • [ 135833-70-4 ]
  • 3
  • [ 1446332-69-9 ]
  • [ 4949-44-4 ]
  • [ 1446333-28-3 ]
YieldReaction ConditionsOperation in experiment
95% With piperidine; acetic acid; In acetonitrile; at 80.0℃; for 4.0h; Step A: A mixture of tert-butyl 4-(4-formyl-3-hydroxyphenyl)piperazine-l- carboxylate (3.0 g, 9.8 mmol, prepared in Example 1, Part 2), ethyl 3-oxopentanoate (1.62 mL, 11.3 mmol), AcOH (650 mu, 12 mmol), piperidine (1.1 mL, 11.3 mmol), and CH3CN (24 mL) were heated at 80 C for 4 h. The reaction mixture was partitioned between CH2CI2 and H2O. The organic layer was dried over MgS04, filtered, and concentrated under vacuum. The residue was purified by silica gel column chromatography (10%> EtOAc in CH2CI2), followed by ether trituration, yielding tert-butyl 4-(2-oxo-3-propionyl-2H-chromen-7-yl)piperazine-l-carboxylate (3.6 g, 95%) as a yellow solid. 1H NMR (500 MHz, CDC13): delta 8.49 (1H, s), 7.50 (1H, d, J= 8.5 Hz), 6.83 (1H, dd, J= 8.5 Hz, 2.5 Hz), 6.67 (1H, d, J= 2 Hz), 3.63 (4H, m), 3.47 (4H, m), 3.16 (2H, q, J= 7 Hz), 1.52 (9H, s), 1.19 (3H, t, J= 7 Hz).
95% With piperidine; acetic acid; In acetonitrile; at 80.0℃; for 4.0h; Step A: A mixture of <strong>[1446332-69-9]tert-butyl 4-(4-formyl-3-hydroxyphenyl)piperazine-1-carboxylate</strong> (3.0 g, 9.8 mmol, prepared in Example 1, Part 2), ethyl 3-oxopentanoate (1.62 mL, 11.3 mmol), AcOH (650 muL, 12 mmol), piperidine (1.1 mL, 11.3 mmol), and CH3CN (24 mL) were heated at 80 C. for 4 h. The reaction mixture was partitioned between CH2Cl2 and H2O. The organic layer was dried over MgSO4, filtered, and concentrated under vacuum. The residue was purified by silica gel column chromatography (10% EtOAc in CH2Cl2), followed by ether trituration, yielding tert-butyl 4-(2-oxo-3-propionyl-2H-chromen-7-yl)piperazine-1-carboxylate (3.6 g, 95%) as a yellow solid. 1H NMR (500 MHz, CDCl3): delta 8.49 (1H, s), 7.50 (1H, d, J=8.5 Hz), 6.83 (1H, dd, J=8.5 Hz, 2.5 Hz), 6.67 (1H, d, J=2 Hz), 3.63 (4H, m), 3.47 (4H, m), 3.16 (2H, q, J=7 Hz), 1.52 (9H, s), 1.19 (3H, t, J=7 Hz).
  • 4
  • [ 76593-36-7 ]
  • [ 4949-44-4 ]
  • 7-(4-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)oxy)piperidin-1-yl)-2-ethyl-8,9-dimethyl-4H-pyrimido[1,2-b]pyridazin-4-one [ No CAS ]
  • 5
  • [ 76593-36-7 ]
  • [ 4949-44-4 ]
  • 7-chloro-2-ethyl-8,9-dimethyl-4H-pyrimido[1,2-b]pyridazin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% With polyphosphoric acid; at 120℃; for 2.0h; To a solution of 6-choro-3-amino-4,5-dimethylpyridazine (550 mg) in polyphosphoric acid (4 mL) was added ethyl 3-oxopentanoate {913 pL). The mixture was heated to 85 “C for 1 hour, then 120 C for 1 hour. While hot, the mixture was slowly transferred to a stirred solution of saturated aqueous NaHCC {~150 mL) and chloroform/IPA (4:1) (50 mL). Upon complete addition, the mixture was stirred for 10 minutes then the organic layer was isolated. The aqueous layers was further extracted with chloroform/IPA (4:1) (x3) and the organic layers were pooled, dried over MgS04, filtered, and concentrated under vacuum. Upon cooling, a solid precipitate was observed. Hexanes was added, the suspenion was sonicated, the solid was collected by vacuum filtration, and washed with hexanes to provide the title compound (469 mg, 57% yield) >95% dean by LCMS. NMR (400 MHz, CDC ) d 6.50 (s, 1H), 2.70 (q, J 7.6 Hz, 2H), 2.61 (s,3H), 2.48 (s, 3H), 1.30 (?., J = 7.6 Hz, 3H). ES-MS [M+l]+: 238.
57% With polyphosphoric acid; at 120℃; for 2.0h; To a solution of 6-choro-3-amino-4,5-dimethylpyridazine (550 mg) in polyphosphoric acid (4 mL) was added ethyl 3-oxopentanoate {913 pL). The mixture was heated to 85 “C for 1 hour, then 120 C for 1 hour. While hot, the mixture was slowly transferred to a stirred solution of saturated aqueous NaHCC {~150 mL) and chloroform/IPA (4:1) (50 mL). Upon complete addition, the mixture was stirred for 10 minutes then the organic layer was isolated. The aqueous layers was further extracted with chloroform/IPA (4:1) (x3) and the organic layers were pooled, dried over MgS04, filtered, and concentrated under vacuum. Upon cooling, a solid precipitate was observed. Hexanes was added, the suspenion was sonicated, the solid was collected by vacuum filtration, and washed with hexanes to provide the title compound (469 mg, 57% yield) >95% dean by LCMS. NMR (400 MHz, CDC ) d 6.50 (s, 1H), 2.70 (q, J 7.6 Hz, 2H), 2.61 (s,3H), 2.48 (s, 3H), 1.30 (?., J = 7.6 Hz, 3H). ES-MS [M+l]+: 238.
57% With polyphosphoric acid; at 120℃; for 2.0h; To a solution of 6-choro-3-amino-4,5-dimethylpyridazine (550 mg) in polyphosphoric acid (4 mL) was added ethyl 3-oxopentanoate {913 pL). The mixture was heated to 85 “C for 1 hour, then 120 C for 1 hour. While hot, the mixture was slowly transferred to a stirred solution of saturated aqueous NaHCC {~150 mL) and chloroform/IPA (4:1) (50 mL). Upon complete addition, the mixture was stirred for 10 minutes then the organic layer was isolated. The aqueous layers was further extracted with chloroform/IPA (4:1) (x3) and the organic layers were pooled, dried over MgS04, filtered, and concentrated under vacuum. Upon cooling, a solid precipitate was observed. Hexanes was added, the suspenion was sonicated, the solid was collected by vacuum filtration, and washed with hexanes to provide the title compound (469 mg, 57% yield) >95% dean by LCMS. NMR (400 MHz, CDC ) d 6.50 (s, 1H), 2.70 (q, J 7.6 Hz, 2H), 2.61 (s,3H), 2.48 (s, 3H), 1.30 (?., J = 7.6 Hz, 3H). ES-MS [M+l]+: 238.
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